Title
Relation between the Slater-Kohn-Sham orbitals generated by the one-body potential V(r) of DFT and the Lowdin natural orbitals for inhomogeneous electron liquids Relation between the Slater-Kohn-Sham orbitals generated by the one-body potential V(r) of DFT and the Lowdin natural orbitals for inhomogeneous electron liquids
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
50(2012) :1 , p. 121-127
ISSN
0031-9104
ISI
000302318900011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Lowdin natural orbitals (NO) are defined as those orbitals which bring the first-order density matrix of a correlated electron assembly into diagonal form. Another one-particle density matrix with the same diagonal elements is the single-particle idempotent Dirac density matrix generated by the one-body potential of density functional theory. Here, we compare the off diagonal form of gamma expanded in terms of the Slater-Kohn-Sham (SKS) orbitals generated by V(r) with the NO expansion of Lowdin for general inhomogeneous electron liquids. In particular, the equation of motion of the correlated gamma is corrected from that of gamma(s), both now containing the one-body potential V(r). To illustrate the theory presented here, we first construct an approximate, albeit accurate, correlated 1DM for the ground state of the He atom and display connections between the resulting NOs and the SKS orbitals. The second example we discuss, but now quite briefly, is that of the inhomogeneous electron liquid in crystalline Si, where the NO expansion is available from the literature.
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